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BDBM50086055 5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-carboxylic acid (3-ethyl-5-pyridin-3-yl-phenyl)-amide::CHEMBL416896

SMILES: CCc1cc(NC(=O)N2CCc3cc(OC)c(cc23)C(F)(F)F)cc(c1)-c1cccnc1

InChI Key: InChIKey=WHIABSZOSLXOTJ-UHFFFAOYSA-N

Data: 3 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50086055   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50086055
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES CCc1cc(NC(=O)N2CCc3cc(OC)c(cc23)C(F)(F)F)cc(c1)-c1cccnc1
Show InChI InChI=1S/C24H22F3N3O2/c1-3-15-9-18(17-5-4-7-28-14-17)11-19(10-15)29-23(31)30-8-6-16-12-22(32-2)20(13-21(16)30)24(25,26)27/h4-5,7,9-14H,3,6,8H2,1-2H3,(H,29,31)
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PC sid
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0.630n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 cells, using [3H]mesulergine as radioligand.


J Med Chem 43: 1123-34 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50086055
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES CCc1cc(NC(=O)N2CCc3cc(OC)c(cc23)C(F)(F)F)cc(c1)-c1cccnc1
Show InChI InChI=1S/C24H22F3N3O2/c1-3-15-9-18(17-5-4-7-28-14-17)11-19(10-15)29-23(31)30-8-6-16-12-22(32-2)20(13-21(16)30)24(25,26)27/h4-5,7,9-14H,3,6,8H2,1-2H3,(H,29,31)
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10n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK293 cells using [3H]5-HT as radioligand.


J Med Chem 43: 1123-34 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50086055
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES CCc1cc(NC(=O)N2CCc3cc(OC)c(cc23)C(F)(F)F)cc(c1)-c1cccnc1
Show InChI InChI=1S/C24H22F3N3O2/c1-3-15-9-18(17-5-4-7-28-14-17)11-19(10-15)29-23(31)30-8-6-16-12-22(32-2)20(13-21(16)30)24(25,26)27/h4-5,7,9-14H,3,6,8H2,1-2H3,(H,29,31)
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200n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 cells, using [3H]ketanserin as radioligand.


J Med Chem 43: 1123-34 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50086055
PNG
(5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-c...)
Show SMILES CCc1cc(NC(=O)N2CCc3cc(OC)c(cc23)C(F)(F)F)cc(c1)-c1cccnc1
Show InChI InChI=1S/C24H22F3N3O2/c1-3-15-9-18(17-5-4-7-28-14-17)11-19(10-15)29-23(31)30-8-6-16-12-22(32-2)20(13-21(16)30)24(25,26)27/h4-5,7,9-14H,3,6,8H2,1-2H3,(H,29,31)
PDB
MMDB

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n/an/a 6.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of heterologously expressed human cytochrome P450 1A2.


J Med Chem 43: 1123-34 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23X85V5
More data for this
Ligand-Target Pair